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3-CYANO-7-ETHOXYCOUMARIN

3-CYANO-7-ETHOXYCOUMARIN structure

CAS No:
117620-77-6
Formula:
C12H9NO3
Chemical Name:
3-CYANO-7-ETHOXYCOUMARIN
Synonyms:
7-ETHOXYCOUMARIN-3-CARBONITRILE;3-CYANO-7-ETHOXYCOUMARIN;2H-1-Benzopyran-3-carbonitrile,7-ethoxy-2-oxo-(9CI);7-Ethoxy-2-oxo-2H-chroMene-3-carbonitrile;3-Cyano-7-ethoxycoumarin [7-Ethoxycoumarin-3-carbonitrile] *Cytochrome P450 Substrate*
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

3-Cyano-7-ethoxycoumarin is a fluorogenic cytochrome P-450 substrate that generates blue fluorescent product upon enzyme cleavageTarget: Cytochrome P4503-Cyano-7-ethoxycoumarin is a fluorescent probe useful in microsomal dealkylase studies. 3-Cyano-7-ethoxycoumarin is a high purity and quality chemical used as molecular probe.Typical drug-drug interactions resulting from enzyme inhibition.

3-CYANO-7-ETHOXYCOUMARIN Basic Attributes

Molecular Weight：

215.2

Exact Mass：

215.058243

UNII：

997LV3DUS7

DSSTox ID：

DTXSID00151844

HScode：

2932209090

Characteristics

PSA：

59.3

XLogP3：

2.2

Appearance：

yellow to orange

Density：

1.3±0.1 g/cm3

Melting Point：

220-221ºC

Flash Point：

173.6±18.1 °C

Refractive Index：

1.588

Water Solubility：

DMSO: soluble

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

3-cyano-7-ethoxycoumarin has known human metabolites that include 3-Cyano-7-hydroxycoumarin.

MeSH Entry Terms：

3-CETC

3-CYANO-7-ETHOXYCOUMARIN Use and Manufacturing

Substrate for determination of cytochrom P-450 dependent oxidases; about 50-100 times more sensitive than conventional substrate ethoxy-resorufin due to higher turn over rate.

Computed Properties

Molecular Weight:215.20
XLogP3:2.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:215.058243149
Monoisotopic Mass:215.058243149
Topological Polar Surface Area:59.3
Heavy Atom Count:16
Complexity:366
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium hydroxide

Sodium bicarbonate

Hydrochloric acid

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Creative Enzymes Contact Supplier

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7-Ethoxycoumarin-3-carbonitrile

CAS No.: 117620-77-6

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